Gaussian 09 GINC-KIMIK2101 CBGUSER 000112995 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.18779999999992 0 1 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16095.inp" -scrdir="/scratch/" chk=000112995.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 8 11 11 9 11 12 19 10 12 10 17 18 10 13 14 12 15 16 1.8077 1.7585 1.6751 1.4376 1.364 1.3569 0.9809 1.2293 1.2219 1.3766 1.0146 1.0149 1.508 1.0946 1.0937 1.5035 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 9 12 10 10 17 1 1 1 10 10 13 3 3 3 12 12 15 5 5 7 1 1 2 4 4 6 1 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 11 19 17 18 18 10 13 14 13 14 14 12 15 16 15 16 16 7 8 8 2 3 3 6 9 9 99.1985 120.9855 111.9111 120.7884 122.7343 116.4772 108.9535 110.4943 109.98 107.9169 111.3144 108.162 109.7865 109.2216 109.5719 108.364 108.0035 111.8632 123.689 122.6769 113.6318 122.3285 123.1901 114.4747 123.9811 110.1977 125.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 11 11 11 8 8 11 11 11 9 9 19 19 17 17 18 18 1 1 13 13 14 14 3 3 15 15 16 16 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 11 11 9 9 9 11 11 12 12 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 13 14 2 3 12 15 16 1 2 6 9 5 8 5 8 5 7 5 7 5 7 4 6 4 6 4 6 -179.9988 -61.5997 57.739 89.0039 -90.0006 179.997 -61.3163 61.539 -0.9255 179.9988 -0.0251 -179.9694 0.3397 179.7906 -179.7345 -0.2836 59.2555 -120.2017 -60.7501 119.7927 -179.2915 1.2514 178.6056 -1.3374 59.3914 -120.5516 -61.9715 118.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 83 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 3911 LenP2D= 12589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.20D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00508 0.00730 0.00998 0.01805 0.01860 0.02060 0.02251 0.03100 0.03594 0.04255 0.06197 0.06741 0.07122 0.07441 0.08586 0.10967 0.11147 0.13725 0.14124 0.14679 0.15637 0.15943 0.16292 0.17550 0.21697 0.22902 0.24814 0.25016 0.25260 0.25559 0.25740 0.28549 0.31436 0.31880 0.33981 0.34337 0.34354 0.34865 0.34957 0.39751 0.40566 0.45223 0.45297 0.50498 0.50628 0.51448 0.55069 0.72932 0.89535 0.94632 RFO step: Lambda=-9.69614508D-08. 1 2 3 0.00270066 0.00000445 0.00000000 0.00000373 0.00000296 0.00000296 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.58065 3.48512 3.18541 2.79124 2.60569 2.64878 1.88058 2.39080 2.34203 2.60405 1.92734 1.93921 2.90551 2.07723 2.08695 2.87960 2.08979 2.09054 1.78472 2.11304 1.91961 2.06901 2.11126 2.10229 1.96402 1.82188 1.85530 1.90077 1.97146 1.94502 1.87052 1.93499 1.93335 1.91409 1.91145 1.89928 2.16249 2.12159 1.99908 2.21782 1.98901 2.07632 2.16785 1.87297 2.24237 1.66141 -2.56334 -0.50529 -0.03461 3.09759 3.13588 -1.05887 1.05159 -0.01648 3.11656 -0.00468 3.13365 -0.02965 3.11932 -3.13351 0.01547 1.73571 -1.41307 -0.27558 2.85882 -2.44645 0.68795 3.11032 -0.03473 1.00854 -2.13650 -1.07456 2.06358 -0.00006 -0.00004 0.00000 -0.00002 -0.00010 -0.00002 0.00001 -0.00002 0.00002 0.00005 0.00000 0.00006 0.00009 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00036 -0.00032 -0.00008 0.00006 0.00027 0.00012 0.00000 0.00004 -0.00004 -0.00007 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00012 0.00002 0.00002 0.00008 -0.00012 -0.00007 -0.00008 -0.00009 0.00013 0.00032 -0.00005 0.00003 -0.00014 -0.00012 -0.00002 0.00003 0.00013 -0.00014 -0.00013 0.00004 0.00007 -0.00008 -0.00003 0.00011 -0.00006 0.00009 -0.00004 -0.00003 0.00001 0.00003 0.00039 0.00035 0.00032 -0.00093 -0.00092 0.00264 0.00258 0.00266 -0.00104 -0.00103 -0.00004 0.00002 -0.00026 -0.00023 -0.00035 -0.00032 0.00080 0.00077 0.00077 0.00074 0.00098 0.00095 0.00016 0.00023 0.00007 0.00013 0.00003 0.00010 -0.00012 0.00018 0.00003 -0.00004 -0.00020 -0.00001 0.00000 -0.00005 0.00000 0.00014 0.00000 0.00008 0.00015 -0.00002 0.00006 0.00007 -0.00002 -0.00004 0.00002 -0.00007 0.00004 0.00008 0.00002 -0.00008 0.00006 0.00023 -0.00004 0.00008 -0.00025 -0.00004 -0.00001 0.00000 -0.00008 0.00009 0.00002 -0.00002 0.00007 0.00000 -0.00007 -0.00003 -0.00009 0.00012 -0.00003 0.00001 0.00002 0.00035 0.00061 0.00065 0.00019 0.00107 0.00193 0.00204 0.00196 -0.00200 -0.00120 0.00006 0.00010 0.00010 0.00011 -0.00031 -0.00029 0.00087 0.00086 0.00051 0.00050 0.00069 0.00068 0.00084 0.00087 0.00079 0.00083 0.00075 0.00078 -0.00048 -0.00014 -0.00005 0.00001 0.00007 0.00011 0.00000 -0.00001 -0.00003 0.00008 -0.00001 0.00010 0.00016 0.00001 0.00007 -0.00004 0.00001 -0.00002 0.00009 -0.00018 -0.00003 0.00002 -0.00006 0.00006 0.00038 0.00017 -0.00001 -0.00007 -0.00037 -0.00006 0.00001 0.00013 -0.00022 -0.00003 0.00006 0.00005 -0.00001 -0.00003 0.00004 -0.00008 0.00000 0.00009 -0.00007 0.00002 0.00004 0.00074 0.00096 0.00097 -0.00074 0.00016 0.00457 0.00461 0.00462 -0.00305 -0.00223 0.00002 0.00012 -0.00016 -0.00012 -0.00065 -0.00062 0.00167 0.00163 0.00128 0.00124 0.00167 0.00163 0.00100 0.00110 0.00086 0.00096 0.00078 0.00088 3.58017 3.48498 3.18536 2.79126 2.60576 2.64889 1.88058 2.39078 2.34200 2.60412 1.92733 1.93931 2.90568 2.07724 2.08702 2.87956 2.08980 2.09052 1.78481 2.11286 1.91958 2.06903 2.11120 2.10235 1.96440 1.82205 1.85529 1.90070 1.97110 1.94496 1.87053 1.93512 1.93313 1.91406 1.91151 1.89933 2.16248 2.12155 1.99912 2.21774 1.98901 2.07641 2.16778 1.87299 2.24241 1.66215 -2.56238 -0.50432 -0.03535 3.09775 3.14046 -1.05426 1.05621 -0.01952 3.11432 -0.00465 3.13377 -0.02981 3.11920 -3.13416 0.01485 1.73738 -1.41143 -0.27431 2.86006 -2.44479 0.68958 3.11132 -0.03362 1.00940 -2.13554 -1.07378 2.06447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000025 0.007872 0.002701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 8 11 11 9 11 12 19 10 12 10 17 18 10 13 14 12 15 16 1.8948 1.8442 1.6856 1.4771 1.3789 1.4017 0.9952 1.2652 1.2393 1.378 1.0199 1.0262 1.5375 1.0992 1.1044 1.5238 1.1059 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 9 12 10 10 17 1 1 1 10 10 13 3 3 3 12 12 15 5 5 7 1 1 2 4 4 6 1 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 11 19 17 18 18 10 13 14 13 14 14 12 15 16 15 16 16 7 8 8 2 3 3 6 9 9 102.2569 121.0685 109.9857 118.5456 120.9664 120.4524 112.5298 104.386 106.3011 108.9059 112.9565 111.4415 107.1727 110.8667 110.7729 109.6693 109.518 108.8204 123.9018 121.5579 114.5389 127.0715 113.962 118.9645 124.2085 107.3131 128.4781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 11 11 11 8 8 11 11 11 9 9 19 19 17 17 18 18 1 1 13 13 14 14 3 3 15 15 16 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 8 8 8 11 11 9 9 9 11 11 12 12 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 10 13 14 2 3 12 15 16 1 2 6 9 5 8 5 8 5 7 5 7 5 7 4 6 4 6 4 95.1915 -146.8688 -28.9512 -1.9832 177.4791 179.6729 -60.6688 60.2517 -0.9442 178.5655 -0.268 179.5449 -1.6987 178.7241 -179.5367 0.8861 99.4491 -80.9627 -15.7898 163.7983 -140.1715 39.4166 178.208 -1.9897 57.7851 -122.4126 -61.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.008140 0.000000 2.752999 2.561206 0.000000 5.286111 6.158386 3.597399 0.000000 3.129872 5.442344 5.659143 7.629388 0.000000 5.310835 4.970333 2.729538 2.277638 8.042664 0.000000 3.699931 6.117838 5.464511 6.485350 2.298582 7.266379 0.000000 1.807719 3.709848 3.506388 5.727132 2.405573 5.811362 2.415249 0.000000 3.076163 3.928215 1.437618 2.347490 5.755172 2.429798 5.124893 3.726629 0.000000 2.704203 5.068017 4.877098 6.622789 1.229264 7.078463 1.376620 1.507992 4.850599 0.000000 1.758505 1.675114 1.364020 4.772084 4.663396 4.091758 4.955787 2.715972 2.438517 4.080234 0.000000 4.572670 4.933071 2.406399 1.356945 7.194603 1.221865 6.324109 5.091667 1.503530 6.220078 3.700536 0.000000 2.418992 3.397205 3.851292 6.481497 2.719255 6.233639 3.118345 1.094590 4.393610 2.118434 2.912483 5.691322 0.000000 2.411452 4.023681 3.231627 4.991135 3.289057 5.149891 2.469400 1.093687 3.226240 2.160824 2.868637 4.422694 1.772170 0.000000 2.993930 4.289368 2.073834 2.592599 5.728010 3.110995 5.290024 4.039175 1.094522 4.966511 2.743419 2.120262 4.821206 3.750669 0.000000 2.986577 4.295757 2.077758 2.606862 5.174973 3.093769 4.217495 3.128720 1.093932 4.140794 2.750012 2.115183 3.889197 2.422206 1.812848 0.000000 4.536003 7.058927 6.435307 7.248399 2.582266 8.189200 1.014628 3.365867 6.025751 2.086736 5.907526 7.201696 4.004284 3.483763 6.104801 5.117205 0.000000 3.916745 6.148000 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74105 1.22734 0.97765 1.00738 1.09007 0.81646 1.79531 1.80677 1.79500 0.21083 0.20879 0.21144 0.66764 0.81756 0.65763 0.42476 0.67765 0.48136 0.74107 1.22731 0.97798 1.00890 1.07771 0.88894 1.80989 1.79095 1.79458 0.20934 0.21284 0.21262 0.84381 0.59375 0.63227 0.90541 0.29803 0.62646 1.13237 0.85927 0.95707 0.85209 1.13009 1.05830 1.24793 0.25706 0.17366 0.40827 1.13227 0.85948 0.95005 0.86628 1.12969 1.09527 1.25702 0.33230 0.29218 0.48726 1.13248 0.85921 0.97548 0.83787 1.11221 1.25335 1.03160 0.27351 0.40369 0.32086 1.13253 0.85914 0.98153 0.83903 1.16869 1.20013 1.01581 0.30097 0.35940 0.32080 1.15915 0.83129 0.83091 0.70652 1.03162 0.97782 1.13375 0.28207 0.19205 0.46164 1.17421 0.81414 0.72470 0.78279 0.89343 0.95017 0.86971 0.15021 0.25928 0.14030 1.17426 0.81415 0.75201 0.60310 0.92654 0.74384 0.97904 0.11314 0.02915 0.18241 1.17451 0.81417 0.79405 0.18522 0.87384 0.84970 0.77855 0.09362 0.05955 0.12752 1.17457 0.81392 0.78440 0.62269 0.80377 0.92590 0.79020 0.21021 0.17633 0.25692 1.17455 0.81401 0.81038 0.18062 0.90967 0.80208 0.76581 0.13428 0.09342 0.15189 0.50475 0.16989 0.51661 0.23902 0.50800 0.21434 0.51289 0.24291 0.48930 0.16509 0.49529 0.18847 0.47349 0.12747 1.2850 -7.9050 -1.3916 8.1288 -95.6360 -81.5712 -83.4860 -1.3599 13.1582 4.7380 -8.7382 5.3265 3.4117 -1.3599 13.1582 4.7380 107.9520 -128.5622 -7.7037 -2.9881 -114.4062 -9.5932 10.5915 -24.5342 -11.9524 3.3984 -3167.5516 -1357.6723 -226.3390 -103.1000 168.7315 49.3192 37.6203 13.0941 7.4692 -520.6847 -550.8710 -267.5032 18.1573 18.6853 1.6692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.160795 0.000000 2.714425 2.644589 0.000000 5.112690 6.277978 3.634232 0.000000 3.661211 5.171453 6.018976 8.458323 0.000000 5.245833 5.107517 2.766742 2.335372 8.597268 0.000000 3.462271 3.427963 4.898641 7.970888 2.333309 7.491630 0.000000 1.894796 3.302186 4.189781 6.994752 2.449635 6.910952 2.454130 0.000000 2.920609 4.031471 1.477063 2.357535 6.386943 2.491620 5.726821 4.744419 0.000000 2.861259 3.915213 4.989341 7.774756 1.265155 7.654031 1.378003 1.537531 5.564099 0.000000 1.844247 1.685647 1.378873 4.826321 4.851316 4.142370 3.684998 2.911223 2.486989 3.741159 0.000000 4.439484 5.031865 2.415126 1.401674 7.855872 1.239349 7.048744 6.236538 1.523819 7.017197 3.730349 0.000000 2.415264 4.278969 4.939321 7.398587 2.572607 7.575069 3.352246 1.099222 5.280179 2.160443 3.761142 6.792985 0.000000 2.446338 2.682205 4.136211 7.280112 3.286198 6.888765 2.662774 1.104366 4.961672 2.215440 2.787317 6.371331 1.820832 0.000000 2.822951 4.396238 2.137360 2.596175 6.423645 3.197296 6.054337 4.625404 1.105870 5.664953 2.817199 2.163187 4.953550 4.858884 0.000000 2.797954 4.408267 2.136493 2.624482 5.896222 3.175791 5.418570 4.641765 1.106267 5.219135 2.813191 2.161545 5.170514 5.073811 1.798919 0.000000 4.343677 4.260210 5.684999 8.639049 2.575816 8.154704 1.019904 3.396194 6.476277 2.069369 4.561891 7.740900 4.198525 3.659467 6.885427 6.061545 0.000000 3.369421 2.505978 4.293726 7.612170 3.247411 6.874364 1.026186 2.596959 5.324682 2.099320 3.085048 6.563293 3.638968 2.449491 5.713624 5.179944 1.775994 0.000000 6.075931 7.007199 4.379450 0.995158 9.416751 2.440227 8.843719 7.948391 3.245198 8.714171 5.653068 1.977001 8.375910 8.190135 3.523498 3.540672 9.488250 8.442288 0.000000 1.3491155 0.3103721 0.2700100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 3878 LenP2D= 12373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.45D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1345.37256058988 -1345.33415541530 0.038405174573 -1344.64941980740 0.684735607905 -1345.43755711473 -0.788137307333 -1345.59849222268 -0.160935107954 -1345.60896470279 -0.010472480110 -1345.65503419971 -0.046069496920 -1345.65673383025 -0.001699630537 -1345.65735915324 -0.000625322987 -1345.65743852129 -0.000079368056 -1345.65746449693 -0.000025975633 -1345.65749731735 -0.000032820421 -1345.65751411779 -0.000016800446 -1345.65751653442 -0.000002416630 -1345.65743869404 0.000077840387 -1345.65743888040 -0.000000186364 -1345.65743881470 0.000000065701 -1345.65743889581 -0.000000081110 -1345.65743889864 -0.000000002827 -1345.65743889912 -0.000000000487 -1345.65743889917 -0.000000000047 -1345.65743889918 -0.000000000013 -1345.65743889920 -0.000000000012 -1345.65743890 23 1.342111257559e+03 -4.945518900567e+03 1.375820539261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 2818572288 MDV= 2754350626 LenX= 2754350626 LenY= 2754327685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05553971e-01 -3.11007776e+00 -5.47514004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.011342911 -0.010058250 0.049035201 -0.004283760 0.009632289 -0.000579680 0.016148185 -0.001544232 -0.004012954 -0.010511112 -0.026774081 0.013382822 -0.035826110 0.017674978 0.022061410 0.025565131 0.019023162 -0.016746320 0.002213889 -0.011950901 -0.005033855 -0.002476500 -0.006633859 -0.029186569 -0.004291403 -0.010508831 0.007900275 0.019584561 -0.019051929 -0.012283973 0.015305305 0.038143507 -0.024071220 -0.010559620 0.014394598 -0.000923301 0.000279699 0.007174531 -0.001696359 0.004065172 -0.003076563 -0.004562430 -0.005000152 -0.006788212 0.005698263 -0.006283734 -0.008345267 0.002493796 -0.006487659 0.000590327 0.002820806 0.003317577 0.000289266 -0.001477327 0.010583440 -0.002190534 -0.002818584 0.049035201 0.014909333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1345.69927656951 -1345.69931338326 -0.000036813753 -1345.69931279834 0.000000584921 -1345.69931369554 -0.000000897198 -1345.69931372797 -0.000000032428 -1345.69931374980 -0.000000021829 -1345.69931375071 -0.000000000915 -1345.69931375075 -0.000000000038 -1345.69931375075 0.000000000000 -1345.69931375079 -0.000000000043 -1345.69931375 10 1.341256883190e+03 -4.929124241986e+03 1.368028736943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 2818572288 MDV= 2754350626 LenX= 2754350626 LenY= 2754327685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.143137 -88.082466 -18.857231 -18.841068 -18.800669 -18.746163 -14.028393 -10.073500 -10.053017 -10.021552 -10.012311 -9.961342 -7.743982 -7.684598 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0.20966 0.21128 0.60818 0.80838 0.66552 0.39849 0.85176 0.51943 0.74106 1.22733 0.97792 1.00860 1.07271 0.89600 1.80522 1.79685 1.79356 0.20970 0.21211 0.21244 0.78705 0.66353 0.62769 0.77379 0.69000 0.44131 1.13242 0.85924 0.95883 0.87744 1.03139 1.24023 1.13881 0.19323 0.40483 0.28985 1.13237 0.85939 0.95386 0.88863 1.04442 1.24721 1.15380 0.25933 0.49261 0.38698 1.13254 0.85918 0.97676 0.85018 1.05225 1.13283 1.18636 0.32273 0.36523 0.36960 1.13258 0.85909 0.98513 0.84833 1.24592 1.02303 1.09503 0.37115 0.36022 0.25587 1.15916 0.83129 0.83006 0.71595 1.09652 1.06437 0.97541 0.38777 0.33279 0.17659 1.17437 0.81407 0.72777 0.80971 0.76018 0.91423 0.97280 0.09516 0.17309 0.31122 1.17434 0.81417 0.74895 0.64888 0.85331 0.96600 0.79618 0.07336 0.17518 0.08775 1.17459 0.81425 0.79396 0.20919 0.79856 0.82940 0.83828 0.11180 0.12854 0.03347 1.17473 0.81401 0.79621 0.58746 0.77822 0.76649 0.91132 0.10295 0.25420 0.16211 1.17465 0.81398 0.80946 0.22397 0.89371 0.72949 0.80946 0.12962 0.16404 0.07510 0.50349 0.19207 0.49717 0.20123 0.50238 0.21853 0.50233 0.21781 0.48803 0.17427 0.47801 0.19582 0.46919 0.13393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O N C C C C C H H H H H H H 0.243800 0.063146 -0.126265 -0.418589 -0.247658 -0.176354 -0.569901 -0.752584 -0.338113 0.267960 -0.347708 0.176524 0.304438 0.301594 0.279085 0.279861 0.337705 0.326172 0.396885 0.00000 9.45078855e-01 -4.57684091e-02 6.03943642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4022 -0.1163 1.5351 2.8531 -86.1829 -84.0217 -89.9779 -10.9094 20.5871 7.6600 0.5446 2.7058 -3.2504 -10.9094 20.5871 7.6600 185.0651 74.8673 76.3649 25.9267 31.8202 27.4936 -12.3449 21.4881 15.2774 -28.1837 -3559.1917 -391.3317 -784.6811 -329.3221 325.6172 -49.1764 102.5367 -58.9420 106.1978 -666.8909 -767.4084 -188.8931 106.9911 18.4098 11.8728 0 -1345.6993138 5.88E-9 3.471E-5 0.4048918,2.0116946,-2.4165865,-8.1109024,15.3060418,5.6950063 C01 [X(C5H7N1O4S2)] 0.9450789 -0.0457684 0.6039436 @ -0.000026756 0.000028286 -0.000063712 -0.000005520 0.000000982 0.000001401 -0.000084840 -0.000082050 -0.000010478 -0.000013693 0.000000412 -0.000023417 0.000002105 0.000028808 -0.000000481 0.000014221 -0.000005565 -0.000024404 -0.000052292 -0.000061319 0.000004253 0.000098860 0.000007965 0.000062157 -0.000039122 0.000045852 0.000026581 -0.000044632 -0.000059561 0.000047511 0.000083490 0.000016471 0.000019947 0.000019674 -0.000003383 0.000012580 0.000001083 0.000027844 -0.000001508 0.000007084 0.000032107 -0.000027511 -0.000016127 -0.000000483 -0.000011225 0.000010553 0.000004332 0.000003131 0.000001466 -0.000009460 0.000010853 0.000034008 0.000029232 -0.000024265 0.000010438 -0.000000470 -0.000001414 202.18779999999992 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000112995 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H7NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.18779999999992 0 1 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-629.inp" -scrdir="/scratch/" chk=000112995-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000112995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000044 0.143751 0.026957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.148384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.1393132967 150 340 150 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.160795 0.000000 2.714425 2.644589 0.000000 5.112690 6.277977 3.634232 0.000000 3.661211 5.171453 6.018976 8.458322 0.000000 5.245834 5.107517 2.766742 2.335372 8.597268 0.000000 3.462271 3.427963 4.898640 7.970887 2.333309 7.491630 0.000000 1.894796 3.302186 4.189781 6.994752 2.449636 6.910952 2.454130 0.000000 2.920609 4.031471 1.477063 2.357535 6.386942 2.491621 5.726820 4.744418 0.000000 2.861259 3.915214 4.989341 7.774756 1.265155 7.654031 1.378003 1.537531 5.564099 0.000000 1.844247 1.685646 1.378874 4.826320 4.851316 4.142371 3.684997 2.911223 2.486989 3.741159 0.000000 4.439485 5.031865 2.415126 1.401674 7.855872 1.239349 7.048744 6.236538 1.523819 7.017197 3.730349 0.000000 2.415264 4.278969 4.939322 7.398587 2.572607 7.575069 3.352247 1.099222 5.280179 2.160444 3.761143 6.792986 0.000000 2.446338 2.682206 4.136211 7.280111 3.286198 6.888765 2.662775 1.104366 4.961672 2.215440 2.787317 6.371332 1.820832 0.000000 2.822951 4.396238 2.137361 2.596175 6.423645 3.197297 6.054337 4.625404 1.105871 5.664953 2.817200 2.163188 4.953550 4.858884 0.000000 2.797954 4.408267 2.136493 2.624482 5.896221 3.175792 5.418570 4.641764 1.106266 5.219135 2.813192 2.161546 5.170514 5.073811 1.798920 0.000000 4.343676 4.260210 5.684999 8.639048 2.575815 8.154704 1.019903 3.396193 6.476276 2.069368 4.561890 7.740900 4.198524 3.659467 6.885426 6.061544 0.000000 3.369421 2.505979 4.293726 7.612170 3.247411 6.874363 1.026186 2.596958 5.324681 2.099319 3.085047 6.563292 3.638968 2.449492 5.713624 5.179943 1.775994 0.000000 6.075931 7.007199 4.379451 0.995159 9.416752 2.440227 8.843719 7.948391 3.245198 8.714172 5.653068 1.977001 8.375911 8.190135 3.523499 3.540672 9.488250 8.442287 0.000000 C5H7NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.18779999999992 AuxInfo=1/0/N:9,8,10,12,11,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,7.1,9.1,11.1/rA:19SS1OOO1O1NCCC3C3C3HHHHHHH/rB:;;;;;;s1;s3;s5s7s8;s1s2s3;s4s6s9;s8;s8;s9;s9;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.3491155 0.3103721 0.2700100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 3878 LenP2D= 12373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.45D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1345.39702215068 -1344.57974800504 0.817274145643 -1345.22306406553 -0.643316060487 -1344.69263227710 0.530431788427 -1345.68996443847 -0.997332161370 -1345.68709122209 0.002873216381 -1345.68205765336 0.005033568722 -1345.69893554995 -0.016877896585 -1345.69927834389 -0.000342793945 -1345.69930154766 -0.000023203761 -1345.69930816549 -0.000006617839 -1345.69931432976 -0.000006164265 -1345.69931431115 0.000000018606 -1345.69931433252 -0.000000021364 -1345.69931448392 -0.000000151400 -1345.69931451256 -0.000000028644 -1345.69931451304 -0.000000000480 -1345.69931451311 -0.000000000065 -1345.69931451310 0.000000000011 -1345.69931451313 -0.000000000035 -1345.69931451 20 1.341256843203e+03 -4.929123931389e+03 1.368028460377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943907. IVT= 89032 IEndB= 89032 NGot= 2818572288 MDV= 2754349782 LenX= 2754349782 LenY= 2754326841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.64D-15 1.67D-09 XBig12= 3.89D+02 9.66D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.64D-15 1.67D-09 XBig12= 1.45D+02 2.09D+00. 57 vectors produced by pass 2 Test12= 8.64D-15 1.67D-09 XBig12= 1.32D+00 1.57D-01. 57 vectors produced by pass 3 Test12= 8.64D-15 1.67D-09 XBig12= 1.89D-03 5.60D-03. 48 vectors produced by pass 4 Test12= 8.64D-15 1.67D-09 XBig12= 6.19D-07 8.63D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.67D-09 XBig12= 5.36D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 8.64D-15 1.67D-09 XBig12= 2.06D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.037 -1.388 124.981 -1.210 6.553 63.676 240.141 -1.502 334.565 -8.297 23.306 98.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT477.100S Tue Aug 8 22:53:26 2017 -88.14314 -88.08247 -18.85724 -18.84107 -18.80067 -18.74616 -14.02840 -10.07350 -10.05302 -10.02155 -10.01231 -9.96134 -7.74399 -7.68460 -5.76697 -5.76155 -5.75440 -5.70783 -5.70126 -5.69545 -1.05144 -1.03320 -0.97180 -0.95781 -0.83836 -0.78595 -0.74787 -0.70230 -0.65677 -0.60510 -0.55664 -0.53530 -0.50289 -0.48723 -0.48494 -0.46968 -0.44704 -0.43734 -0.41078 -0.40405 -0.39354 -0.37868 -0.36592 -0.36460 -0.35727 -0.33359 -0.31269 -0.30739 -0.27780 -0.26522 -0.24070 -0.23835 -0.22396 -0.21460 -0.10666 -0.08068 -0.07063 -0.03501 -0.01069 0.00835 0.03298 0.06711 0.07407 0.09966 0.10600 0.11341 0.12532 0.13041 0.15347 0.15523 0.16028 0.18373 0.20323 0.21358 0.22469 0.25234 0.26448 0.26741 0.26999 0.30021 0.30498 0.33117 0.33951 0.34844 0.35585 0.37232 0.38421 0.41644 0.45286 0.46954 0.47948 0.48540 0.49701 0.52094 0.54772 0.56438 0.57118 0.58868 0.59955 0.60490 0.61002 0.64938 0.65801 0.67852 0.71986 0.73078 0.74182 0.76793 0.77980 0.80931 0.81647 0.82922 0.84283 0.86199 0.92305 0.92797 0.97304 1.02467 1.03341 1.04966 1.06096 1.08311 1.10906 1.14182 1.22179 1.30597 1.54480 1.60842 1.63420 1.66928 5.08741 5.08997 5.11306 5.15457 5.17666 5.27029 7.31707 7.43352 22.33027 22.35455 22.39012 22.51636 22.56356 31.42756 41.41689 41.44987 41.48436 41.52902 191.55195 191.67868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O N C C C C C H H H H H H H 0.243865 0.063119 -0.126250 -0.418583 -0.247616 -0.176343 -0.569905 -0.752486 -0.338114 0.267881 -0.347801 0.176513 0.304411 0.301574 0.279085 0.279869 0.337706 0.326189 0.396886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O N C C C C C 0.243865 0.063119 -0.126250 -0.021697 -0.247616 -0.176343 0.093989 -0.146500 0.220841 0.267881 -0.347801 0.176513 0.00000 -9.76670832e-01 -5.26837423e-01 -1.68498560e-01 1.49036877e+02 -1.38790247e+00 1.24980565e+02 -1.20967668e+00 6.55301740e+00 6.36764422e+01 -3.4584 -2.4381 -0.0017 -0.0015 -0.0003 6.4745 14.2927 29.6487 51.5467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2234 29.6353 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